4-(5-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)morpholine

• ChemBase ID: 334436
• Molecular Formular: C19H27FN6O
• Molecular Mass: 374.4556832
• Monoisotopic Mass: 374.22303773
• SMILES: n1c(N2CC(c3n(ccn3)C(C)C)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H27FN6O/c1-14(2)26-7-5-21-17(26)15-4-3-6-25(13-15)19-22-12-16(20)18(23-19)24-8-10-27-11-9-24/h5,7,12,14-15H,3-4,6,8-11,13H2,1-2H3
• InChIKey: NUPLURCVRBEUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-{5-fluoro-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-{5-fluoro-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8561817
• LogD (pH = 7.4): 2.7819197
• Log P: 2.8905315
• Molar Refractivity: 104.2317 cm^3
• Polarizability: 38.113445 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -4.38
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4